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NCID-ZINC05341485

 MMsINC code: MMs02453778
Type: Neutral
Formula: C15H22O4
SMILES:   OC1(C)C2(CC2)C(=C2C(=CC(CO)(C)C2O)C1O)C
InChI:   InChI=1/C15H22O4/c1-8-10-9(6-13(2,7-16)12(10)18)11(17)14(3,19)15(8)4-5-15/h6,11-12,16-19H,4-5,7H2,1-3H3/t11-,12+,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -0.90816  SlogP: 0.5081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193316  Sterimol/B1: 2.06464  Sterimol/B2: 2.93332  Sterimol/B3: 4.34078
  Sterimol/B4: 7.37826  Sterimol/L: 12.0346 
 
 Surface and Volume Properties
  Accessible surface: 462.704  Positive charged surface: 331.782  Negative charged surface: 130.922  Volume: 262.5
  Hydrophobic surface: 254.396  Hydrophilic surface: 208.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.